First-Principle Study of Phosphine Adsorption on Si(001)-2\(\times\)1-Cl

This paper presents a DFT study for phosphine adsorption on a Si(001)-2\(\times\)1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl\(_2\)), and combined vacancies with removed silicon atoms (SiCl, SiCl\(_2\)). A...

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Bibliographic Details
Published in:arXiv.org 2019-01
Main Authors: Pavlova, Tatiana V, Zhidomirov, Georgy M, Eltsov, Konstantin N
Format: Article
Language:English
Subjects:
Adsorbates
Adsorption
Chlorine
Defects
First principles
Lattice vacancies
Phosphorus
Silicon
Surface chemistry
Surface layers
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Summary:This paper presents a DFT study for phosphine adsorption on a Si(001)-2\(\times\)1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl\(_2\)), and combined vacancies with removed silicon atoms (SiCl, SiCl\(_2\)). Activation barriers were found for the adsorbing PH\(_3\) to dissociate into PH\(_2\)+H and PH+H\(_2\) fragments; it was also established that phosphine dissociation on combined vacancies is possible at room temperature. If there is a silicon vacancy on the surface, phosphorus settles in the Si(001) lattice as PH (if the vacancy is SiCl) or as PH\(_2\) (if the vacancy is SiCl\(_2\)). This paper suggests a method to plant a separate phosphorus atom into the silicon surface layer with atomic precision, using phosphine adsorption on defects specially created on a Si(001)-2\(\times\)1-Cl surface with an STM tip.
ISSN:2331-8422
DOI:10.48550/arxiv.1901.00766